N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide

C35H45N5O3 — CID 22867389

About N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide

N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide (PubChem CID 22867389) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide
• PubChem CID: 22867389
• Molecular Formula: C35H45N5O3
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.35
• IUPAC Name: N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(NC(=O)C1CCCCC1)c1ccccc12
• InChI: InChI=1S/C35H45N5O3/c1-34(2,36)33(43)39-29(20-24-22-37-28-15-9-7-12-25(24)28)32(42)40-18-16-35(17-19-40)21-30(26-13-6-8-14-27(26)35)38-31(41)23-10-4-3-5-11-23/h6-9,12-15,22-23,29-30,37H,3-5,10-11,16-21,36H2,1-2H3,(H,38,41)(H,39,43)/t29-,30?/m1/s1
• InChIKey: URYCSLYJRMLXLF-IDCGIGBZSA-N
• XLogP: 4.63
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide?

The IUPAC name of N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide (CID 22867389) is N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(NC(=O)C1CCCCC1)c1ccccc12.

What is the InChIKey of N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide?

The InChIKey is URYCSLYJRMLXLF-IDCGIGBZSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-34(2,36)33(43)39-29(20-24-22-37-28-15-9-7-12-25(24)28)32(42)40-18-16-35(17-19-40)21-30(26-13-6-8-14-27(26)35)38-31(41)23-10-4-3-5-11-23/h6-9,12-15,22-23,29-30,37H,3-5,10-11,16-21,36H2,1-2H3,(H,38,41)(H,39,43)/t29-,30?/m1/s1.

What are the key properties of N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide?

N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide has a molecular weight of 583.78 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide is sourced from PubChem (CID 22867389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).